# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:03:22 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-phenylethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 AC0  AC0  '1-phenylethanone         '  ligand  17  9  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AC0
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AC0  O1   O  O     0  -0.397   2.2223  -1.2167   0.0418
 AC0  C7   C  C     0   0.369   1.6793  -0.1313   0.0188
 AC0  C8   C  CH3   0  -0.802   2.4797   1.1414  -0.0142
 AC0  C1   C  CR6   0  -0.027   0.1923  -0.0308   0.0222
 AC0  C2   C  CR16  0  -0.263  -0.5676  -1.2023   0.0371
 AC0  C3   C  CR16  0  -0.241  -1.9507  -1.1407   0.0405
 AC0  C4   C  CR16  0  -0.248  -2.5930   0.0925   0.0297
 AC0  C5   C  CR16  0  -0.237  -1.8471   1.2629   0.0155
 AC0  C6   C  CR16  0  -0.286  -0.4613   1.2013   0.0112
 AC0  H81  H  HCH3  0   0.271   3.5440   0.9184  -0.0208
 AC0  H82  H  HCH3  0   0.268   2.2376   1.7310  -0.9000
 AC0  H83  H  HCH3  0   0.269   2.2566   1.7653   0.8529
 AC0  H2   H  HCR6  0   0.264  -0.0737  -2.1649   0.0456
 AC0  H3   H  HCR6  0   0.264  -2.5318  -2.0534   0.0521
 AC0  H4   H  HCR6  0   0.267  -3.6742   0.1397   0.0328
 AC0  H5   H  HCR6  0   0.265  -2.3428   2.2246   0.0074
 AC0  H6   H  HCR6  0   0.265   0.1051   2.1232  -0.0013

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 AC0  O1  C7   double    1.214  0.020  1.214
 AC0  C7  C8   single    1.504  0.020  1.504
 AC0  C7  C1   single    1.490  0.020  1.490
 AC0  C8  H81  single    0.970  0.020  1.090
 AC0  C8  H82  single    0.970  0.020  1.090
 AC0  C8  H83  single    0.970  0.020  1.090
 AC0  C1  C2   aromatic  1.396  0.020  1.396
 AC0  C1  C6   aromatic  1.395  0.020  1.395
 AC0  C2  C3   aromatic  1.384  0.020  1.384
 AC0  C2  H2   single    0.930  0.020  1.080
 AC0  C3  C4   aromatic  1.391  0.020  1.391
 AC0  C3  H3   single    0.930  0.020  1.080
 AC0  C4  C5   aromatic  1.388  0.020  1.388
 AC0  C4  H4   single    0.930  0.020  1.080
 AC0  C5  C6   aromatic  1.387  0.020  1.387
 AC0  C5  H5   single    0.930  0.020  1.080
 AC0  C6  H6   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AC0  C1   C7  C8   118.30  3.000
 AC0  C1   C7  O1   120.43  3.000
 AC0  C8   C7  O1   121.27  3.000
 AC0  H83  C8  H82  106.90  3.000
 AC0  H83  C8  H81  108.79  3.000
 AC0  H82  C8  H81  108.85  3.000
 AC0  H83  C8  C7   110.95  3.000
 AC0  H82  C8  C7   110.92  3.000
 AC0  H81  C8  C7   110.34  3.000
 AC0  C6   C1  C2   119.08  3.000
 AC0  C6   C1  C7   121.81  3.000
 AC0  C2   C1  C7   119.11  3.000
 AC0  H2   C2  C3   119.71  3.000
 AC0  H2   C2  C1   119.87  3.000
 AC0  C3   C2  C1   120.42  3.000
 AC0  H3   C3  C4   120.01  3.000
 AC0  H3   C3  C2   119.93  3.000
 AC0  C4   C3  C2   120.06  3.000
 AC0  H4   C4  C5   120.01  3.000
 AC0  H4   C4  C3   120.01  3.000
 AC0  C5   C4  C3   119.98  3.000
 AC0  H5   C5  C6   119.82  3.000
 AC0  H5   C5  C4   120.22  3.000
 AC0  C6   C5  C4   119.96  3.000
 AC0  H6   C6  C5   119.02  3.000
 AC0  H6   C6  C1   120.49  3.000
 AC0  C5   C6  C1   120.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AC0  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 AC0  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 AC0  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 AC0  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 AC0  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 AC0  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 AC0  CONST_07  C3   C2  C1  C7   180.00   0.0  0
 AC0  CONST_08  C5   C6  C1  C7   180.00   0.0  0
 AC0  CONST_09  H3   C3  C2  C1   180.00   0.0  0
 AC0  CONST_10  H5   C5  C6  C1   180.00   0.0  0
 AC0  CONST_11  H6   C6  C1  C2   180.00   0.0  0
 AC0  CONST_12  H4   C4  C3  C2   180.00   0.0  0
 AC0  CONST_13  H2   C2  C3  C4   180.00   0.0  0
 AC0  Var_01    C2   C1  C7  O1    -0.70  30.0  2
 AC0  Var_02    H81  C8  C7  C1  -179.57  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AC0  plan-1  C7  0.020
 AC0  plan-1  C1  0.020
 AC0  plan-1  C2  0.020
 AC0  plan-1  C3  0.020
 AC0  plan-1  C4  0.020
 AC0  plan-1  C5  0.020
 AC0  plan-1  C6  0.020
 AC0  plan-1  H2  0.020
 AC0  plan-1  H3  0.020
 AC0  plan-1  H4  0.020
 AC0  plan-1  H5  0.020
 AC0  plan-1  H6  0.020
 AC0  plan-2  O1  0.020
 AC0  plan-2  C7  0.020
 AC0  plan-2  C8  0.020
 AC0  plan-2  C1  0.020

